Affordable Access

Publisher Website

Chemisorption theory of ammonia on copper

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
188
Identifiers
DOI: 10.1016/0009-2614(92)80852-3
Disciplines
  • Mathematics

Abstract

Abstract We present local-density-approximation calculations of ammonia adsorption on copper clusters of different sizes (6 to 18 atoms) modelling the (100) and (111) surface. Including for some of the copper atoms only one instead of eleven electrons explicitly in the calculation, did not always work satisfactorily. Comparison of adsorption energies for clusters of related geometry indicates a preference for onefold adsorption. This is due to the Pauli repulsion of the lone-pair orbital of ammonia with the copper 3d electrons, which is minimal for onefold adsorption, as well as an interaction with 4s electrons, which is most attractive in the onefold geometry.

There are no comments yet on this publication. Be the first to share your thoughts.